4-({ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 474027
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(Cc1c(n(nc1C)CC)C)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)CC)Cc1c(=O)n(n(c1C)C)c1ccccc1
• InChI: InChI=1S/C22H31N5O/c1-7-25(14-20-16(3)23-26(8-2)18(20)5)15-21-17(4)24(6)27(22(21)28)19-12-10-9-11-13-19/h9-13H,7-8,14-15H2,1-6H3
• InChIKey: UHVOLPZNWABYPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-({ethyl[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}methyl)-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-({ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23786688
• LogD (pH = 7.4): 1.5276549
• Log P: 2.2393782
• 摩尔折射率: 127.0298 cm^3
• 极化性: 43.315544 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.15
• 极化表面积: 47.99 Å^2
• 可自由旋转的化学键: 7